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ADMET Prediction

ADMET prediction techniques can be particularly useful during the lead optimization phase to help fix any persistent ADMET liability in a lead series.

  • We have access to the SaltMiner tool from Medchemica which provides suggestions for structure modification in order to fix many common ADMET issues based on matched molecular pair analysis of large pharma datasets.
  • Our scientists have extensive experience in building QSAR and Free-Wilson models, using project data or published data, to predict different ADMET properties for new compounds and support multi-parameter optimization during design. We can also apply established ADMET QSAR models from software vendors to estimate such properties.
  • To guide us in the design of molecules that can penetrate into the brain, we have implemented and validated our own version of the Central Nervous System Multiparameter Optimization (CNS MPO) approach originally developed by Pfizer.
  • Another capability explored at Sygnature is physiologically based pharmacokinetic (PBPK) modelling which is developed in conjunction with the DMPK.

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